SEQ2FUN

BioLiP

PDB CCD ID: A1ESA
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N5 O2
InChI: InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)c3ncccn3)C
CACTVS 3.385CC1(C)CC(=O)N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C1
Name:Gepirone
ChEMBL: CHEMBL284092
DrugBank: DB12184
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).